CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13779_s0_p0_t1 (11567)

Formula C₉H₁₃Cl₂N₄O

MW 264.13

InChIKey XIHXRRMCNSMUET-ASGSOYAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.5246

PSA 90.24

MR 65.7272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.51043

PM7_Total_Energy_ev -2847.19772

PM7_Electronic_Energy_ev -17537.215

PM7_Dipole_Debye 9.50215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.77

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 261.82

PM7_COSMO_Volue_cubic_ang 287.4

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 12.77

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -8.3585

PM7_Electronigativity_ev 8.3585

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 7.918454295591069

OPENEYE_Name 2-(2,6-dichlorophenoxy)ethyl-guanidino-ammonium

SMILES c1cc(c(c(c1)Cl)OCC[NH2+]N=C(N)N)Cl

Canonical_SMILES NC(=N[NH2+]CCOc1c(Cl)cccc1Cl)N

InChI 1/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1/fC9H13Cl2N4O/h14H,12-13H2/q+1

InChI_3D 1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1

AuxInfo 1/1/N:1,2,3,8,9,5,6,4,7,15,16,11,12,13,10,14/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:29nCCCCCCCCCNNNN+OClClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7;s7;s7;s8s10;s4s9;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1902,-1.0101,0;3.4641,.995,0;2.5995,1.4976,0;5.1932,-.0101,0;6.0548,-1.5126,0;4.3227,-1.5075,0;4.3286,.4925,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.7154,1.4273,0;3.2128,.5628,0;2.8508,1.9299,0;2.3483,1.0653,0;6.0533,-2.0126,0;6.4885,-1.2639,0;4.3213,-2.0075,0;3.8905,-1.2562,0;4.5799,.9248,0;4.0774,.0602,0;

Duplicates DB13779_s0_p0_t1;DB13779_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t1.sdf

Formula	C₉H₁₃Cl₂N₄O
MW	264.13
InChIKey	XIHXRRMCNSMUET-ASGSOYAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.5246
PSA	90.24
MR	65.7272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.51043
PM7_Total_Energy_ev	-2847.19772
PM7_Electronic_Energy_ev	-17537.215
PM7_Dipole_Debye	9.50215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.77
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	261.82
PM7_COSMO_Volue_cubic_ang	287.4
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	12.77
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-8.3585
PM7_Electronigativity_ev	8.3585
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	7.918454295591069
OPENEYE_Name	2-(2,6-dichlorophenoxy)ethyl-guanidino-ammonium
SMILES	c1cc(c(c(c1)Cl)OCC[NH2+]N=C(N)N)Cl
Canonical_SMILES	NC(=N[NH2+]CCOc1c(Cl)cccc1Cl)N
InChI	1/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1/fC9H13Cl2N4O/h14H,12-13H2/q+1
InChI_3D	1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1
AuxInfo	1/1/N:1,2,3,8,9,5,6,4,7,15,16,11,12,13,10,14/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:29nCCCCCCCCCNNNN+OClClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7;s7;s7;s8s10;s4s9;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1902,-1.0101,0;3.4641,.995,0;2.5995,1.4976,0;5.1932,-.0101,0;6.0548,-1.5126,0;4.3227,-1.5075,0;4.3286,.4925,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.7154,1.4273,0;3.2128,.5628,0;2.8508,1.9299,0;2.3483,1.0653,0;6.0533,-2.0126,0;6.4885,-1.2639,0;4.3213,-2.0075,0;3.8905,-1.2562,0;4.5799,.9248,0;4.0774,.0602,0;
Duplicates	DB13779_s0_p0_t1;DB13779_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t1.sdf